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CAS 13894-63-8 METHYL TRANS-2-HEXENOATE, 98 molecular structure lightbox
CAS RN: 13894-63-8

METHYL TRANS-2-HEXENOATE, 98

  • Product code: SSC-049108
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 10g, 25g, 100g, 500g
  • Available purity: ≥97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 13894-63-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥97% 5 In Stock Shanghai Inquiry
25g ≥97% 5 In Stock Shanghai Inquiry
100g ≥97% 4 In Stock Shenzhen Inquiry
500g ≥97% 0 Out of Stock Shanghai Inquiry

13894-63-8 / methyl (E)-hex-2-enoate

Standard CAS: 13894-63-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13894-63-8
Multi CAS
No
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
SMILES
CCC/C=C/C(=O)OC
InChI
InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h5-6H,3-4H2,1-2H3/b6-5+
InChIKey
GFUGBRNILVVWIE-AATRIKPKSA-N

Physical Properties

Boiling Point
168.00 to 170.00 °C. @ 760.00 mm Hg

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
36.06
TPSA
26.3

LogP / Solubility

WLOGP
1.52
MLOGP
1.33
XLogP3
1.9
Consensus LogP
1.58
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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